(2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid

C16H19N5O5 — CID 71461523

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O
InChIInChI=1S/C16H19N5O5/c17-16(18)19-5-1-2-11(15(25)26)21-14(24)13(23)10-7-20-12-6-8(22)3-4-9(10)12/h3-4,6-7,11,20,22H,1-2,5H2,(H,21,24)(H,25,26)(H4,17,18,19)/t11-/m1/s1
InChIKeyQVSCVARRYSXBKH-LLVKDONJSA-N
MW361.36 g/mol
LogP-0.32
Rot. Bonds8

About (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid (PubChem CID 71461523) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
PubChem CID71461523
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O
InChIInChI=1S/C16H19N5O5/c17-16(18)19-5-1-2-11(15(25)26)21-14(24)13(23)10-7-20-12-6-8(22)3-4-9(10)12/h3-4,6-7,11,20,22H,1-2,5H2,(H,21,24)(H,25,26)(H4,17,18,19)/t11-/m1/s1
InChIKeyQVSCVARRYSXBKH-LLVKDONJSA-N
XLogP-0.32
TPSA183.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid (CID 71461523) is (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid is NC(N)=NCCC[C@@H](NC(=O)C(=O)c1c[nH]c2cc(O)ccc12)C(=O)O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?
The InChIKey is QVSCVARRYSXBKH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N5O5/c17-16(18)19-5-1-2-11(15(25)26)21-14(24)13(23)10-7-20-12-6-8(22)3-4-9(10)12/h3-4,6-7,11,20,22H,1-2,5H2,(H,21,24)(H,25,26)(H4,17,18,19)/t11-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid has a molecular weight of 361.36 g/mol, XLogP of -0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid is sourced from PubChem (CID 71461523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).